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K2CoS2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-5131 · Space group: Ibam (#72)

Basic Information

Formula
K2CoS2
MP-ID
mp-5131
Elements
3
Sites
10
Density
2.5987
g/cm³
Volume
257.20
ų
Cell a
7.7960
Å
Cell b
7.7960
Å
Cell c
7.7960
Å
α Angle
135.21
°
β Angle
128.15
°
γ Angle
70.89
°
Space Group
Ibam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
13.94 6.3513 60.5 (1,1,-1)
14.75 6.0064 100.0 (0,1,-1)
24.32 3.6602 1.7 (2,0,-1)
24.75 3.5968 66.6 (1,2,-2)
26.15 3.4083 1.9 (1,-1,1)
28.10 3.1756 11.0 (2,2,-2)
29.75 3.0032 16.8 (0,2,-2)
30.08 2.9704 17.8 (1,-1,-1)
31.06 2.8794 63.7 (1,-2,1)
33.30 2.6907 13.9 (2,0,-2)
33.66 2.6626 28.6 (2,-1,-1)
34.63 2.5905 33.3 (3,1,-2)
37.09 2.4240 28.4 (0,3,-2)
37.79 2.3806 3.9 (2,3,-3)
38.76 2.3234 39.2 (1,3,-3)
39.34 2.2903 4.8 (3,0,-2)
40.27 2.2393 42.9 (2,-2,0)
40.32 2.2367 7.4 (1,-2,2)
41.63 2.1693 61.6 (3,1,-3)
42.71 2.1171 3.7 (3,3,-3)
42.82 2.1119 14.6 (3,-1,-1)
47.17 1.9268 11.0 (1,4,-3)
49.04 1.8576 16.0 (4,1,-3)
50.77 1.7984 4.7 (2,4,-4)
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Energy Properties

Formation Energy/atom
-0.91281
eV/atom
Energy/atom
-9.18057
eV/atom
Energy above Hull
0.0506
eV/atom
Uncorrected Energy
-4.2965
eV/atom
Volume/atom
25.72
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
6.0014
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.023330
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
K · 0.400
Element Family
Alkali-AlkEarth
Solute Fraction
0.600
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
1.2829
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.229%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7904
smaller = more stable mixing
VEC
4.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
4.400
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.381
Family
K-rich Multi-Component
Matrix Element
K · 0.400

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5131
Reference Citation

The crystal structure and related material properties of K2CoS2 were obtained from the Materials Project database (MP-ID: mp-5131, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_K2CoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.79604390
_cell_length_b   7.79604390
_cell_length_c   7.79604390
_cell_angle_alpha   135.20692173
_cell_angle_beta   128.15112094
_cell_angle_gamma   70.88934555
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CoS2
_chemical_formula_sum   'K4 Co2 S4'
_cell_volume   257.20234570
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  K  K0  1  0.18696800  0.35372100  0.83324700  1.0
  K  K1  1  0.81303200  0.64627900  0.16675300  1.0
  K  K2  1  0.52047400  0.85372100  0.66675300  1.0
  K  K3  1  0.47952600  0.14627900  0.33324700  1.0
  Co  Co4  1  0.00000000  0.75000000  0.75000000  1.0
  Co  Co5  1  0.00000000  0.25000000  0.25000000  1.0
  S  S6  1  0.71971600  0.40108100  0.31863500  1.0
  S  S7  1  0.28028400  0.59891900  0.68136500  1.0
  S  S8  1  0.91755400  0.09891900  0.81863500  1.0
  S  S9  1  0.08244600  0.90108100  0.18136500  1.0
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